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NIH-ZINC03895702

 MMsINC code: MMs02526008
Type: Ionized
Formula: C20H38N3O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
InChI:   InChI=1/C20H37N3O3/c1-15(2)18(22-19(24)17-7-5-16(3)6-8-17)20(25)21-9-4-10-23-11-13-26-14-12-23/h15-18H,4-14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.542 g/mol  logS: -3.40292  SlogP: 0.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928914  Sterimol/B1: 3.27193  Sterimol/B2: 3.68628  Sterimol/B3: 5.43707
  Sterimol/B4: 5.5973  Sterimol/L: 18.9193 
 
 Surface and Volume Properties
  Accessible surface: 684.217  Positive charged surface: 561.332  Negative charged surface: 122.885  Volume: 394.75
  Hydrophobic surface: 527.255  Hydrophilic surface: 156.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02526007
NIH-ZINC03895702